Dataset

Capecitabine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M-H]-

This MassBank record with Accession MSBNK-Athens_Univ-AU235360 contains the MS2 mass spectrum of Capecitabine with the InChIkey GAGWJHPBXLXJQN-UORFTKCHSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1
SMILES CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O
InChI Key GAGWJHPBXLXJQN-UORFTKCHSA-N
Molecular Formula C15H22FN3O6
Exact Mass 359.149 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU235360
Version
Author
Maintainer
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MetadataPublished 2019-03-29
Related Molecule
  • pentyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    6719200 eMolecules
    14828191 PubChem: Thomson Pharma
    60953 PubChem
    PD000490 ProbesDrugs
    CAPECITABINE ACCORD clinicaltrials
    14925873 PubChem: Thomson Pharma
    LSM-5705 LINCS
    154361-50-9 ACToR
    Capecitabine(Xeloda) Selleck
    6804DJ8Z9U FDA SRS
    ZINC000003806413 ZINC
    capecitabine DailyMed
    CB1324457 ChemicalBook
    HMDB0015233 Human Metabolome Database
    148223 Brenda
    38000 Brenda
    PA448771 PharmGKB
    SCHEMBL8153 SureChEMBL
    DB01101 DrugBank
    C12650 KEGG Ligand
    CHEMBL1773 ChEMBL
    31348 ChEBI
    12014895 PubChem: Drugs of the Future
    CAPECITABINE DailyMed
    CAPECITABINE rxnorm
    XELODA rxnorm
    CAPECITABINE clinicaltrials
    CAPECITABINE TEVA clinicaltrials
    XELODA clinicaltrials
    BOVDUM CCDC
    HY-B0016 MedChemExpress
    DTXSID3046451 EPA CompTox Dashboard
    480 DrugCentral
    6799 Guide to Pharmacology
    J949.163E Nikkaji
    ECANSYA clinicaltrials
    MCULE-2851259722 Mcule
    The data in this table is sourced from UniChem at EBI.